Molecular dynamics modeling of the influence forming process parameters on the structure and morphology of a superconducting spin valve

• Alexander Vakhrushev,
• Aleksey Fedotov,
• Vladimir Boian,
• Roman Morari and
• Anatolie Sidorenko

Beilstein J. Nanotechnol. 2020, 11, 1776–1788, doi:10.3762/bjnano.11.160

• Alexander Vakhrushev Aleksey Fedotov Vladimir Boian Roman Morari Anatolie Sidorenko Modeling and Synthesis of Technological Structures Department, Institute of Mechanics, Udmurt Federal Research Center, Ural Division, Russian Academy of Sciences, Baramzinoy 34, Izhevsk 426067, Russia

• atomic structures depending on the main parameters of the deposition process. Keywords: hybrid nanostructure; mathematical modeling; modified embedded-atom method; molecular dynamics; spintronics; spin valve; vacuum deposition; Introduction Multilayer superconductor/ferromagnetic (S/F) hybrid

• properties of S/F nanosystem formation, it would be very useful to develop new integrated methods that combine theoretical modeling and experimental methods for analyzing the formation processes and properties of this class of functional nanomaterials and nanostructures. Here, computer simulation can

Seebeck coefficient of silicon nanowire forests doped by thermal diffusion

• Shaimaa Elyamny,
• Elisabetta Dimaggio and
• Giovanni Pennelli

Beilstein J. Nanotechnol. 2020, 11, 1707–1713, doi:10.3762/bjnano.11.153

• )/ Finite-element modeling has been used to refine the temperature measurement (see our previous publication [23] for more details). Samples of different lengths, obtained after different etching times, and with different doping temperatures, have been fabricated and measured. The plot of Figure 2 shows ℜ

Amorphized length and variability in phase-change memory line cells

• Nafisa Noor,
• Sadid Muneer,
• Raihan Sayeed Khan,
• Anna Gorbenko and
• Helena Silva

Beilstein J. Nanotechnol. 2020, 11, 1644–1654, doi:10.3762/bjnano.11.147

• resulting cell voltage (Vcell) and current (Icell) are extracted by modeling the experimental setup circuitry. Schematic illustration of the calculation of the amorphized length for two post-reset re-amorphization episodes shown in Figure 4: (a) after initial reset, (b) after first re-amorphization at

• ) Approximate circuit model of an experimental setup with measured parasitic capacitance and resistance values. (b) Simplified circuit model simulated in SPICE with the measured Vch1 and Vch3,4 waveforms. (c) Modeling of GST resistance switching with three switches in SPICE. (a) Logarithmic upward drift of the

Selective detection of complex gas mixtures using point contacts: concept, method and tools

• Alexander P. Pospelov,
• Victor I. Belan,
• Dmytro O. Harbuz,
• Volodymyr L. Vakula,
• Lyudmila V. Kamarchuk,
• Yuliya V. Volkova and
• Gennadii V. Kamarchuk

Beilstein J. Nanotechnol. 2020, 11, 1631–1643, doi:10.3762/bjnano.11.146

• conduction channel. With this information we can unambiguously characterize the analyzed system, since knowing the energy parameters is key to successfully identifying and modeling the physicochemical properties of various quantum objects. Using the point-contact spectroscopic profile of a complex gas

• , the obtained function can unambiguously characterize the analyzed system, since the knowledge of the energy parameters is the key to successfully identifying and modeling the physical–chemical properties of various quantum objects. In the present paper, by using the quantum properties of Yanson point

Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization

• Jari Järvi,
• Patrick Rinke and
• Milica Todorović

Beilstein J. Nanotechnol. 2020, 11, 1577–1589, doi:10.3762/bjnano.11.140

• been applied in modeling the PES to identify structures with minimum energy. GP regression has been used for example in local structure optimization [21], in finding minimum energy paths [22], and in predicting specific materials properties, such as melting temperature [23] or elasticity [24]. BO has

Design of V-shaped cantilevers for enhanced multifrequency AFM measurements

• Mehrnoosh Damircheli and
• Babak Eslami

Beilstein J. Nanotechnol. 2020, 11, 1525–1541, doi:10.3762/bjnano.11.135

• modeling the cantilevers based on Timoshenko beam theory, the geometrical dimensions such as length, base width, leg width and thickness are studied. By finding the static properties (mass, spring constants) and dynamic properties (resonance frequencies and quality factors) for different geometrical

• systems (MEMS), superparamagnetic particle embedded microprobe (SPEM) sensors, or lab-on chips devices [5][6][7][8]. Microcantilevers are also an important component of atomic force microscopes (AFM). Due to their importance in AFM, there have been many studies on modeling the cantilevers to represent the

Adsorption and self-assembly of porphyrins on ultrathin CoO films on Ir(100)

• Feifei Xiang,
• Tobias Schmitt,
• Marco Raschmann and
• M. Alexander Schneider

Beilstein J. Nanotechnol. 2020, 11, 1516–1524, doi:10.3762/bjnano.11.134

• atomic structure of these films has been investigated in detail by diffraction methods [18][19][20][21]. The corresponding data ensures reproducibility of the cobalt oxide preparation and meaningful computer-based substrate modeling. Functionalization of porphyrins may introduce new properties of the

• in Figure 3b, it cannot be excluded that 2 assumes different configurations on the 1BL film that are not captured by the present state of modeling. Nevertheless, the weak bending of the phenyl rings (approx. 5°) indicates a molecule–substrate interaction that is absent in the case of 1. We note that

Self-assembly and spectroscopic fingerprints of photoactive pyrenyl tectons on hBN/Cu(111)

• Domenik M. Zimmermann,
• Knud Seufert,
• Luka Ðorđević,
• Tobias Hoh,
• Sushobhan Joshi,
• Tomas Marangoni,
• Davide Bonifazi and
• Willi Auwärter

Beilstein J. Nanotechnol. 2020, 11, 1470–1483, doi:10.3762/bjnano.11.130

• experiments, the photophysical characterization in solution, and the DFT modeling (in vacuum and with toluene solvation) evidence a reduction of the molecular gap when proceeding from di- to tetrasubstituted pyrene derivatives, but with effects that are different depending on the chemical surrounding. Results

• hBN/Cu(111) and Ag(111), the separation along the unit cell vector a was clearly reduced on hBN, reflecting the minimum energy interdigitation configuration, determined by basic molecular mechanics modeling for two modules of 1 in the gas phase. Thus, we tentatively assigned the higher packing density

• coverages of PTCDA and MnPc on the strongly corrugated hBN/Rh(111) support [21][22][80], with computational modeling showing PTCDA rings positioned above the N sites of a hBN flake [14]. In contrast, no preferred orientations have been identified for a hydrocarbon lander molecule (i.e., DBP) on hBN/Pt(111

Transient coating of γ-Fe₂O₃ nanoparticles with glutamate for its delivery to and removal from brain nerve terminals

• Konstantin Paliienko,
• Artem Pastukhov,
• Michal Babič,
• Daniel Horák,
• Olga Vasylchenko and
• Tatiana Borisova

Beilstein J. Nanotechnol. 2020, 11, 1381–1393, doi:10.3762/bjnano.11.122

• software for graphic-mathematical modeling, that is, a demonstration version of Diamond 4.5.3 (Crystal Impact GbR©) for the simulation of nanoparticle polycrystals, a demonstration version of LeadIT 2.3.2 (BioSolveIT GmbH©) to find the most probable binding sites between protein and nanoparticles, a free

• version of ArgusLab 4.0.1 (Mark Thompson and Planaria Software LLC©) for modeling a biomodified nanoparticle, and a trial version of the Materials Sciences Suite 2015 (Schrödinger Software©) software package to generate appropriate images of the whole protein–nanoparticle cluster. Statistical analysis The

• structure of a maghemite nanoparticle coated with blood plasma protein biocorona Interaction of the nanoparticles and plasma proteins was also analyzed with computer modeling and simulations of spatial structures using the programs LeadIT 2.3.2, ArgusLab 4.0.1 and Material Science Suite 2015, and the online

Thermophoretic tweezers for single nanoparticle manipulation

• Jošt Stergar and
• Natan Osterman

Beilstein J. Nanotechnol. 2020, 11, 1126–1133, doi:10.3762/bjnano.11.97

• modeling gives a quantitative prediction of the effect. Traps can be dynamically created and relocated, which we demonstrate by the controlled independent manipulation of two nanoparticles. Keywords: laser; microfluidics; nano-manipulation; thermophoresis; trapping; tweezers; Introduction In science and

Vibration analysis and pull-in instability behavior in a multiwalled piezoelectric nanosensor with fluid flow conveyance

• Sayyid H. Hashemi Kachapi

Beilstein J. Nanotechnol. 2020, 11, 1072–1081, doi:10.3762/bjnano.11.92

• and the study of vibration behavior are essential. Additionally, it is important that the size-dependent parameters for the dynamics analysis and mathematical modeling of these nanostructures be contained in the theoretical models. For this reason, surface/interface elasticity, which was addressed by

• couple stress theory [29]. Liu et al. utilized a new finite element method for modeling thin structures with surface effects by using layered shell elements [30]. To the best knowledge of the author, the surface/interface effect on pull-in voltage, viscous fluid velocity effects and dimensionless natural

• (MWCNT). (b) Modeling of a 1…k + 1 tube of a MWCNT as a fluid-conveying nanosensor with surface model. (c) Modeling of the last tube of a MWCNT as a piezoelectric nanosensor with surface/interface model. The surface/interface effects on DNF versus the L/R1 ratio for three vibrational modes. The effects

A new photodetector structure based on graphene nanomeshes: an ab initio study

• Babak Sakkaki,
• Hassan Rasooli Saghai,
• Ghafar Darvish and
• Mehdi Khatir

Beilstein J. Nanotechnol. 2020, 11, 1036–1044, doi:10.3762/bjnano.11.88

• ]. In this paper, for the first time, we study a new GNM-based photodetector using computational modeling. In order to do a complete device simulation, we initially perform ab initio DFT calculations to investigate the electronic and optical properties of the several materials used in devices channels

Extracting viscoelastic material parameters using an atomic force microscope and static force spectroscopy

• Cameron H. Parvini,
• M. A. S. R. Saadi and
• Santiago D. Solares

Beilstein J. Nanotechnol. 2020, 11, 922–937, doi:10.3762/bjnano.11.77

• frequency of 2 kHz for the AFM-SFS experiments, the average time array should appear to have a timestep of roughly 5 × 10−4 s. Estimating material model parameters using a nonlinear least-squares approach Modeling the force–indentation relationship with Equation 9 can be performed using a variety of

Measurement of electrostatic tip–sample interactions by time-domain Kelvin probe force microscopy

• Christian Ritz,
• Tino Wagner and
• Andreas Stemmer

Beilstein J. Nanotechnol. 2020, 11, 911–921, doi:10.3762/bjnano.11.76

• insights into the operation mode [7][8]. The principle of KFM is based on modulating the electrostatic force or force gradient. To this end, the tip–sample bias voltage is set to When modeling the tip–sample system as a capacitance, the resulting electrostatic force is defined as where C is the tip–sample

Simulations of the 2D self-assembly of tripod-shaped building blocks

• Łukasz Baran,
• Wojciech Rżysko and
• Edyta Słyk

Beilstein J. Nanotechnol. 2020, 11, 884–890, doi:10.3762/bjnano.11.73

• computer modeling, which allows for a versatile examination of various thermodynamic conditions in acceptable time frames. Additionally, it is also a convenient tool to vary multiple factors such as the shape of the molecules, and the type of solvent and substrate. The insight gained from the simulations

Hexagonal boron nitride: a review of the emerging material platform for single-photon sources and the spin–photon interface

• Stefania Castelletto,
• Faraz A. Inam,
• Shin-ichiro Sato and
• Alberto Boretti

Beilstein J. Nanotechnol. 2020, 11, 740–769, doi:10.3762/bjnano.11.61

• address the requirements of the application in terms of quantum properties of the defects. This approach is quite difficult as it is based mostly on the reliability of modeling and predicting of color center properties in various materials, and their experimental verification is challenging. In this paper

• volume sampling, while isolation of single defects or their ab-initio modeling can be a better guide. This holds even if the assignment to specific defects may be challenging without being able to address their ensemble generation. For these materials, atomic resolution methods could be used, such as

• [112] and is thus a candidate for a spin qubit. Other modeling based on DFT and constrained DFT attributes the SPE to a VNCB defect [104]. In [97] few layers of exfoliated h-BN were studied under cathode-luminescence (CL) combined with a Hanbury Brown and Twiss interferometer to identify their SPE in

Quantitative determination of the interaction potential between two surfaces using frequency-modulated atomic force microscopy

• Nicholas Chan,
• Carrie Lin,
• Tevis Jacobs,
• Robert W. Carpick and
• Philip Egberts

Beilstein J. Nanotechnol. 2020, 11, 729–739, doi:10.3762/bjnano.11.60

• number of atoms. In these cases of larger bodies, contact modeling is used, where the interaction forces are computed by numerically integrating a surface potential [22]. In such cases, the Lennard-Jones (LJ) potential is commonly used [22][26][27]. Furthermore, given the difficulty of accurately

• of a TEM to characterize the tip limits thus limiting its broad applicability. However, it is possible that other tip characterization methods, such as blind tip reconstruction, could be applied instead. Furthermore, the results highlight a wider-ranging issue: Improved methods for modeling adhesive

• warrant future investigations into the effects of different interaction potential modeling, surface roughness, ill-posed Δf–d curve nature and z-dependency in the contact potential difference of the AFM tip and sample, with respect to the determination of adhesive parameters using FM-AFM. Further, a

Silver-decorated gel-shell nanobeads: physicochemical characterization and evaluation of antibacterial properties

• Marta Bartel,
• Katarzyna Markowska,
• Marcin Strawski,
• Krystyna Wolska and
• Maciej Mazur

Beilstein J. Nanotechnol. 2020, 11, 620–630, doi:10.3762/bjnano.11.49

• in modeling the data. The doublet at 169.4 and 168.2 eV can be assigned to the sulfonic form of sulfur [34][35][36]. This result is not surprising, since the reaction of polystyrene with sulfuric acid is intended to yield a substitution reaction in the benzene rings with sulfonic groups (this result

Implementation of data-cube pump–probe KPFM on organic solar cells

• Benjamin Grévin,
• Olivier Bardagot and
• Renaud Demadrille

Beilstein J. Nanotechnol. 2020, 11, 323–337, doi:10.3762/bjnano.11.24

• . The experimental data were analyzed by modeling the SPV decay after light pulse extinction with a stretched exponential function (time constant: τd, stretch exponent: β) and by integrating over the probe-time window (w). It can be shown that for given Δt, the pp-KPFM potential in the “decay part” of

Understanding nanoparticle flow with a new in vitro experimental and computational approach using hydrogel channels

• Armel Boutchuen,
• Dell Zimmerman,
• Abdollah Arabshahi,
• John Melnyczuk and
• Soubantika Palchoudhury

Beilstein J. Nanotechnol. 2020, 11, 296–309, doi:10.3762/bjnano.11.22

• predict the behavior of NP drugs relying on solely experimental approaches [16]. To this end, computational methods have been used in modeling NP-based drug delivery through human vascular networks [17]. Different types of in silico methods have been investigated to date in an effort to cover the vastly

• applicable for modeling smaller NP systems or optimizing less detailed simulations due to their increased complexity and computational cost [17]. The coarse grained molecular dynamics simulations can characterize larger systems over time scales greater than 1 ms [21]. These slightly coarser models simulate a

• interactions of molecules and atoms for a specific time scale. Beyond coarse grained models and molecular modeling, dissipative particle dynamics have been used to simulate the hydrodynamic properties of NPs over larger length scales [22][23]. However, even the dissipative particle dynamics models are limited

Size effects of graphene nanoplatelets on the properties of high-density polyethylene nanocomposites: morphological, thermal, electrical, and mechanical characterization

• Tuba Evgin,
• Alpaslan Turgut,
• Georges Hamaoui,
• Zdenko Spitalsky,
• Nicolas Horny,
• Matej Micusik,
• Mihai Chirtoc,
• Mehmet Sarikanat and
• Maria Omastova

Beilstein J. Nanotechnol. 2020, 11, 167–179, doi:10.3762/bjnano.11.14

• was circular, and the illumination was uniform on the sample’s surface. The heating was therefore considered 1D, and a 1D thermal characterization of the HDPE samples could be applied by analyzing the amplitude and phase of the PTR signal using a 1D quadrupole-based model [48][49]. This modeling was

Nonclassical dynamic modeling of nano/microparticles during nanomanipulation processes

• Moharam Habibnejad Korayem,
• Ali Asghar Farid and
• Rouzbeh Nouhi Hefzabad

Beilstein J. Nanotechnol. 2020, 11, 147–166, doi:10.3762/bjnano.11.13

• , Science and Research Branch, Islamic Azad University, Tehran, Iran 10.3762/bjnano.11.13 Abstract Since the manipulation of particles using atomic force microscopy is not observable in real-time, modeling the manipulation process is of notable importance, enabling us to investigate the dynamical behavior

• optimize accuracy and computational costs, a new nonclassical modeling of the nanomanipulation process based on the modified couple stress theory is proposed that includes the size effects. To this end, after simulating the critical times and forces that are required for the onset of nanoparticle motion on

• deflection before the beginning of the dominant mode and a difference of more than 25% in the dynamic modeling of a 200 nm manipulation of a gold nanoparticle with a length of 25 µm and aspect ratio of 30. This difference increases with each increment of the aspect ratio and reduction of manipulation

A review of demodulation techniques for multifrequency atomic force microscopy

• David M. Harcombe,
• Michael G. Ruppert and
• Andrew J. Fleming

Beilstein J. Nanotechnol. 2020, 11, 76–91, doi:10.3762/bjnano.11.8

• visualized in Figure 2. It can be evaluated by where G(2πf) is the demodulator frequency response. Additionally, implementation complexity is qualitatively discussed. It is assessed according to the maximum achievable sampling rate, timing requirements and computational scalability when modeling additional

• minimize the error between modeled and measured information to estimate an unknown process variable. Specifically, if the modeling and measurement noise processes have a Gaussian distribution, the Kalman filter produces an optimal estimate of a variable in the least-squares sense by minimizing the variance

• . Higher-harmonic amplitude images were obtained by the lock-in amplifier and Lyapunov filter on the second harmonic. Each demodulator was configured to track 313.50 kHz. In addition, the Lyapunov filter contained a channel modeling the fundamental resonance frequency. Although the cantilever is actively

Plasmonic nanosensor based on multiple independently tunable Fano resonances

• Lin Cheng,
• Zelong Wang,
• Xiaodong He and
• Pengfei Cao

Beilstein J. Nanotechnol. 2019, 10, 2527–2537, doi:10.3762/bjnano.10.243

• resonators also provides a powerful theoretical guidance for all-optical integration systems and ultra-compact plasmonic devices. Modeling and Simulation Figure 1 shows a schematic diagram of the plasmonic nanosensor designed in this work. It is composed of three resonators (an asymmetric T-shaped, a ring

Abrupt elastic-to-plastic transition in pentagonal nanowires under bending

• Sergei Vlassov,
• Magnus Mets,
• Boris Polyakov,
• Jianjun Bian,
• Leonid Dorogin and
• Vahur Zadin

Beilstein J. Nanotechnol. 2019, 10, 2468–2476, doi:10.3762/bjnano.10.237

• for clarity. Bending of an alumina-coated silver NW. No breaking or abrupt deformation were observed even for relatively high bending curvatures. Supporting Information Supporting Information File 306: Additional figures and a video link. Acknowledgements MD modeling and calculations were supported